Crystallography Open Database

Information card for entry 1505973

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Structure parameters

Common name	Compound 5
Formula	C12 H14 I N O
Calculated formula	C12 H14 I N O
SMILES	Ic1c(cccc1)N(C)C(=O)/C(=C/C)C
Title of publication	Intramolecular asymmetric Heck reactions: evidence for dynamic kinetic resolution effects.
Authors of publication	McDermott, Michael C.; Stephenson, G. Richard; Hughes, David L.; Walkington, Andrew J.
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	14
Pages of publication	2917 - 2920
a	11.126 ± 0.014 Å
b	12.092 ± 0.009 Å
c	8.986 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1208.9 ± 1.9 Å³
Cell temperature	140 ± 1 K
Ambient diffraction temperature	140 ± 1 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0542
Residual factor for significantly intense reflections	0.054
Weighted residual factors for significantly intense reflections	0.1276
Weighted residual factors for all reflections included in the refinement	0.1279
Goodness-of-fit parameter for all reflections included in the refinement	1.078
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	Mo-Kα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1505973.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1505973.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505973.cif
47897	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505973, 1505974, 1505975 via cif-deposit CGI script.	1505973.cif